Article ID Journal Published Year Pages File Type
5203823 Polymer Degradation and Stability 2009 6 Pages PDF
Abstract

The depolymerization reaction of polyethylene terephthalate (PET) was analyzed using a computational chemistry approach. The reaction is a type of transesterification reaction using alkoxide. In this study we employed the calculated optimum structure, electrostatic potential distribution, activation energy, electric charges and pathway to investigate the mechanism. We found that the tetrahedral intermediate produced by ring formation with alkoxide is an essential feature of the depolymerization process. Moreover, there is a possibility that a PET molecule is depolymerized by multiple alkoxides at the same time. However, the effects of degree of polymerization and the position of attack by the alkoxides do not strongly influence the reactivity.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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